3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

C30H31N5O5 — CID 10280506

IUPAC3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)c4cccn4C)CC3)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C30H31N5O5/c1-3-21(19-9-5-4-6-10-19)31-24-25(28(38)27(24)37)32-22-12-7-11-20(26(22)36)29(39)34-15-17-35(18-16-34)30(40)23-13-8-14-33(23)2/h4-14,21,31-32,36H,3,15-18H2,1-2H3/t21-/m1/s1
InChIKeyHQBXGIURMPVZMO-OAQYLSRUSA-N
MW541.61 g/mol
LogP3.23
Rot. Bonds8

About 3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 10280506) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID10280506
Molecular FormulaC30H31N5O5
Molecular Weight541.61 g/mol
Exact Mass541.23
IUPAC Name3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)c4cccn4C)CC3)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C30H31N5O5/c1-3-21(19-9-5-4-6-10-19)31-24-25(28(38)27(24)37)32-22-12-7-11-20(26(22)36)29(39)34-15-17-35(18-16-34)30(40)23-13-8-14-33(23)2/h4-14,21,31-32,36H,3,15-18H2,1-2H3/t21-/m1/s1
InChIKeyHQBXGIURMPVZMO-OAQYLSRUSA-N
XLogP3.23
TPSA123.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (CID 10280506) is 3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)c4cccn4C)CC3)c2O)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is HQBXGIURMPVZMO-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-3-21(19-9-5-4-6-10-19)31-24-25(28(38)27(24)37)32-22-12-7-11-20(26(22)36)29(39)34-15-17-35(18-16-34)30(40)23-13-8-14-33(23)2/h4-14,21,31-32,36H,3,15-18H2,1-2H3/t21-/m1/s1.
What are the key properties of 3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 541.61 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10280506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).